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Chemical ID: 6247374

CC1Cc2c(c(=O)n(c(n2)SCC(=O)NCc3ccco3)c4ccc(cc4)F)S1

Chemical ID:

6247374

Name [?]:

2-[[4-(4-fluorophenyl)-8-methyl-5-oxo-7-thia-2,4-diazabicyclo[4.3.0]nona-2,10-dien-3-yl]sulfanyl]-N-(2-furylmethyl)acetamide

SMILES [?]:

CC1Cc2c(c(=O)n(c(n2)SCC(=O)NCc3ccco3)c4ccc(cc4)F)S1

InChi [?]:

InChI=1/C20H18FN3O3S2/c1-12-9-16-18(29-12)19(26)24(14-6-4-13(21)5-7-14)20(23-16)28-11-17(25)22-10-15-3-2-8-27-15/h2-8,12H,9-11H2,1H3,(H,22,25)

InChi Info:

AuxInfo=1/1/N:1,19,18,24,26,23,27,20,3,16,12,2,25,22,17,4,13,5,6,9,28,15,10,8,14,7,21,11,29/E:(4,5)(6,7)/rA:29cCCCCCCONCNSCCONCCCCCOCCCCCCFS/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s8;s22;d23;s24;d25;d22s26;s25;s2s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈FN₃O₃S₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5661
Area:	639.107
Solvation:	-5.41162
Coulombic:	-53.4263

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	431.506
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.03
LogP (Chemaxon):	2.84

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value